Structure Database (LMSD)
Common Name
9-O-acetyl GTb1(d18:1/26:1(17Z))
Systematic Name
NeuAcα2-3Galβ1-3GalNAcβ1-4(9-OAc-NeuAcα2-8NeuAcα2-3)Galβ1-4Glcβ-Cer(d18:1/26:1(17Z))
Synonyms
LM ID
LMSP0601BL08
Formula
Exact Mass
Calculate m/z
2280.187615
Status
Active (generated by computational methods)
3D model of 9-O-acetyl GTb1(d18:1/26:1(17Z))
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
BYLBTXIGDSKETF-FAKNJRHZSA-N
InChi (Click to copy)
InChI=1S/C105H181N5O48/c1-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-31-33-35-37-39-41-43-45-74(128)110-62(63(122)44-42-40-38-36-34-32-21-19-17-15-13-11-9-2)55-145-97-85(135)84(134)88(72(53-115)148-97)150-99-87(137)95(158-105(102(142)143)48-66(125)77(108-59(5)119)93(156-105)83(133)71(52-114)153-103(100(138)139)46-64(123)76(107-58(4)118)92(154-103)80(130)68(127)56-144-61(7)121)89(73(54-116)149-99)151-96-78(109-60(6)120)90(81(131)69(50-112)146-96)152-98-86(136)94(82(132)70(51-113)147-98)157-104(101(140)141)47-65(124)75(106-57(3)117)91(155-104)79(129)67(126)49-111/h22-23,42,44,62-73,75-99,111-116,122-127,129-137H,8-21,24-41,43,45-56H2,1-7H3,(H,106,117)(H,107,118)(H,108,119)(H,109,120)(H,110,128)(H,138,139)(H,140,141)(H,142,143)/b23-22-,44-42+/t62-,63+,64-,65-,66-,67+,68+,69+,70+,71+,72+,73+,75+,76+,77+,78+,79+,80+,81-,82-,83+,84+,85+,86+,87+,88+,89-,90+,91+,92+,93+,94-,95+,96-,97+,98-,99-,103+,104-,105-/m0/s1
SMILES (Click to copy)
[C@](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@@H]([C@@H]([C@@H]([C@H]3NC(C)=O)O[C@H]3[C@H](O)[C@@H](O[C@]4(O[C@@]([H])([C@H](O)[C@H](O)CO)[C@H](NC(=O)C)[C@@H](O)C4)C(O)=O)[C@@H](O)[C@@H](CO)O3)O)CO)[C@H](O[C@]3(O[C@@]([H])([C@H](O)[C@H](O[C@]4(O[C@@]([H])([C@H](O)[C@H](O)COC(=O)C)[C@H](NC(=O)C)[C@@H](O)C4)C(O)=O)CO)[C@H](NC(=O)C)[C@@H](O)C3)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)([H])(NC(CCCCCCCCCCCCCCC/C=C\CCCCCCCC)=O)[C@]([H])(O)/C=C/CCCCCCCCCCCCC
References
Calculated Physicochemical Properties
Heavy Atoms
158
Rings
7
Aromatic Rings
0
Rotatable Bonds
75
Van der Waals Molecular Volume
2186.42
Topological Polar Surface Area
852.24
Hydrogen Bond Donors
29
Hydrogen Bond Acceptors
53
logP
10.51
Molar Refractivity
572.01
Admin
Created at
-
Updated at
27th Aug 2021